作者机构：
[郦瑜杰; 王志梅; 肖锡林] School of Resource & Environment and Safety Engineering, University of South China, Hengyang;421001, China;[张迪; 刘陈; 廖力夫] School of Chemistry and Chemical Engineering, University of South China, Hengyang;Key Laboratory of Hengyang for Health Hazard Factors Inspection and Quarantine, University of South China, Hengyang;[郦瑜杰; 张迪; 刘陈; 王志梅; 廖力夫; 肖锡林] 421001, China
期刊：
DEStech Transactions on Computer Science and Engineering,2018年(mso):540-547 ISSN：2475-8841
作者机构：
[Qi-qi CHEN; Chang-ming NIE; Ying-wu LIN; Zhi-lin WU; Li-fu LIAO] School of Chemistry and Chemical Engineering,University of South China
会议地点：
中国广东深圳
摘要：
The insight into antitumor activity of isoflavene-thiosemicarbazone hybrids and their molecular structure characterizations were studied by using density functional theory(DFT) method at the level of
摘要：
<jats:p>A six‐membered ring lactam derivative was introduced in a parallel manner into uranyl–salophens with <jats:italic>R</jats:italic>/<jats:italic>S</jats:italic> configuration (<jats:italic>R</jats:italic>‐/<jats:italic>S</jats:italic>‐AUSRLs), which were used as receptors to coordinate with guests of <jats:italic>cis</jats:italic>−/<jats:italic>trans</jats:italic>‐methylcyclohexylamines (<jats:italic>cis</jats:italic>−/<jats:italic>trans</jats:italic>‐MCHAs). Using density functional theory calculations at the B3LYP/6‐311G** level and RECP, an insight into the coordination complexes of the <jats:italic>R</jats:italic>‐/<jats:italic>S</jats:italic>‐AUSRLs with <jats:italic>cis</jats:italic>−/<jats:italic>trans</jats:italic>‐MCHAs was obtained. The results showed that the U atoms of receptors could coordinate with the N atoms of four kinds of <jats:italic>cis</jats:italic>−/<jats:italic>trans</jats:italic>‐1,2 or−1,4 guests, but the two kinds of <jats:italic>cis</jats:italic>−/<jats:italic>trans</jats:italic>‐1,3 guests could not be converged by the same method in the process of structural optimization due to steric hindrance, and thus the <jats:italic>cis</jats:italic>−/<jats:italic>trans</jats:italic>‐1,3 guests could not be coordinated with the <jats:italic>R</jats:italic>‐/<jats:italic>S</jats:italic>‐AUSRLs. The mode of coordination of the <jats:italic>R</jats:italic>‐/<jats:italic>S</jats:italic>‐AUSRLs with the guests displayed a significant difference. And the change of <jats:italic>R</jats:italic>‐AUSRL coordination ability to the <jats:italic>cis</jats:italic>−/<jats:italic>trans</jats:italic>‐MCHAs was very large, but that of <jats:italic>S</jats:italic>‐AUSRL was small. Overall, the stability of the <jats:italic>R</jats:italic>‐series coordination complexes was higher than that of the corresponding <jats:italic>S</jats:italic>‐series coordination complexes, and the <jats:italic>R</jats:italic>‐AUSRL receptor had better coordination selectivity and higher molecular recognition to the <jats:italic>cis</jats:italic>−/<jats:italic>trans</jats:italic>‐MCHA guests than the <jats:italic>S</jats:italic>‐AUSRL receptor. However, the coordination ability of <jats:italic>S</jats:italic>‐AUSRL with the <jats:italic>cis</jats:italic>−/<jats:italic>trans</jats:italic>‐MCHAs was stronger than that of <jats:italic>R</jats:italic>‐AUSRL. It was expected that these results could provide insightful information and theoretical guidance for understanding the molecular recognition of <jats:italic>R</jats:italic>‐/<jats:italic>S</jats:italic>‐AUSRLs for <jats:italic>cis</jats:italic>−/<jats:italic>trans</jats:italic>‐type cyclohexylamine derivatives.</jats:p>
摘要：
In this paper, we synthesized and characterized a di-tetradentate macrocyclic ligand as a novel resonance fluorescence probe for the determination of uranium. The ligand contains two tetradentate ligand moieties and can chelate two cations to form binuclear complex. We found that when the ligand only chelates a uranyl ion or europium (III) ion, the formed complex can only produce weak resonance fluorescence. When the ligand chelates simultaneously uranyl and europium (III) to form heterobinuclear complex, the formed complex can produce strong resonance fluorescence due to the cation-cation interaction between uranyl and europium (III). Based on this finding, we established a resonance fluorescence chemosensor for the determination of uranium (VI) by utilizing the formation of the heterobinuclear complex. Under optimal conditions, the linear range for the determination of uranium (VI) is 0.008-1.2 nmol mL(-1) with a detection limit of 0.002 nmol mL(-1). The method has been applied to determine uranium (VI) in environmental water samples with the recoveries between 95.7% and 103.6%. (C) 2018 Elsevier B.V. All rights reserved.
摘要：
An innovative electrochemical sensor was fabricated for the sensitive and selective determination of tinidazole (TNZ), based on a carbon paste electrode (CPE) modified with multi-walled carbon nanotubes (MWCNTs) and boron-embedded molecularly imprinted composite membranes (B-MICMs). Density functional theory (DFT) calculations were carried out to investigate the utility of template-monomer interactions to screen appropriate monomers for the rational design of B-MICMs. The distinct synergic effect of MWCNTs and B-MICMs was evidenced by the positive shift of the reduction peak potential of TNZ at B-MICMs/MWCNTs modified CPE (B-MICMs/MWCNTs/CPE) by about 200 mV, and the 12-fold amplification of the peak current, compared with a bare carbon paste electrode (CPE). Moreover, the coordinate interactions between trisubstituted boron atoms embedded in B-MICMs matrix and nitrogen atoms of TNZ endow the sensor with advanced affinity and specific directionality. Thereafter, a highly sensitive electrochemical analytical method for TNZ was established by different pulse voltammetry (DPV) at B-MICMs/MWCNTs/CPE with a lower detection limit (1.25 x 10(-12) mol L-1) (S/N = 3). The practical application of the sensor was demonstrated by determining TNZ in pharmaceutical and biological samples with good precision (RSD 136% to 3.85%) and acceptable recoveries (82.40%-104.0%). (C) 2018 Elsevier B.V. All rights reserved.
摘要：
The coordination reaction of thorium (IV) with a ditopic bidentate ligand to form supramolecular polymer was studied by resonance light scattering (RLS) spectra, second-order scattering (SOS) spectra and frequency-doubling scattering (FDS) spectra, respectively. The ditopic bidentate ligand is isophthalaldehyde-tetrapyrrole (IPTP). It was synthesized through a condensation reaction of isophthalaldehyde with pyrrole. The formation of supramolecular polymer results in remarkable intensity enhancements of the three light scattering signals. The maximum scattering wavelengths of RLS, FDS and SOS were 290, 568 and 340 nm, respectively. The reaction was used to establish new light scattering methods for the determination of thorium (IV) by using IPTP as probe. Under optimum conditions, the intensity enhancements of RLS, SOS and FDS were directly proportional to the concentration of thorium (IV) in the ranges of 0.01 to 1.2 mu g mL(-1), 0.05 to 1.2 mu g mL(-1) and 0.05 to 1.2 mu g mL(-1), respectively. The detection limits were 0.003 mu g mL(-1), 0.012 mu g mL(-1) and 0.021 mu g mL(-1), respectively. The methods were suitable for analyzing thorium (IV) in actual samples. The results show acceptable recoveries and precision compared with a reference method. (C) 2017 Elsevier B.V. All rights reserved.
摘要：
Highly selective determination of enantiomers by electrochemical sensors with simple recognition elements is of great interest in pharmaceutics, biochemistry and medical fields. The present work developed an innovative electrochemical sensor, which based on boron-embedded molecularly imprinted hybrid film (B-MIHF) modified carbon paste electrode (CPE), for enantioselective determination of S-ornidazole (S-ONZ). A boron-embedded conductive copolymer was firstly electro polymerized on carbon paste electrode (CPE), and then molecularly imprinted polysiloxanes (MIP) were hydrolyzed and condensed over the conductive copolymer layer via a sol-gel process. The as-prepared B-MIHF, comprised the advantages of boron-embedded conductive copolymer and molecularly imprinted polysiloxanes, could not only implement direct signal transformation between imprinted cavities and sensing elements, but show amazing selectivity to template S-ornidazole. Above all, the introduction of coordinate interaction formed between trisubstituted boron atoms embedded in B-MIHF matrix and nitrogen atoms of template endow the sensor with intensive enantioselectivity. Under optimum experiments conditions, the reduction peak currents of S-ONZ by differential pulse voltammetry were linear to S-ONZ concentrations in the range from 6.0 x 10(8) to 1.0 x 10(6) mol L-1 and 1.0 x 10(-6) to 3.5 x 10(4) mol L-1 with a detection limit of 1.1 x 10(-8) mol L-1. The B-MIHF-based sensor has been successfully applied for the determination of S-ONZ in pharmaceutical and biological samples with good precision (RSD 2.25-4.11%) and acceptable recoveries (96.00-108.00%). (C) 2017 Elsevier Ltd. All rights reserved.
